Cheminformatics has already become an integral part of the drug discovery decision-making process and is currently the main resource for computer-based studies of chemistry-modulated biological systems. Cheminformatics is also increasingly being applied to in silico profiling of small-molecule bioactivities for arrays of targets. Relative to cheminformatic tools, bioinformatics tools are readily available and have been widely adopted by the biological community. For instance, the Kyoto Encyclopedia of Genes and Genomes (KEGG, http://www.genome.jp/kegg/) aims to provide a “complete computer representation of the cell, the organism and the biosphere which will enable computational prediction of higher-level complexity of cellular processes and organism behaviors from genomic and molecular information.” Cheminformatics techniques such as virtual screening seek to identify novel compounds for a given target, and they can classify metabolic and organic reactions and predict the EC number given a metabolic reaction. This research hopes by the bioinformatics and cheminformatics to look for the structural characters of compound substrates in enzyme reaction. The small molecule with the same structural characters may be that this enzyme participate in the part with indispensable chemical reaction. We hope this research analysis the material is helpful to save the time about drug design.
